8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 327020
• 分子式: C15H23ClN4O
• 平均质量: 310.82232
• 单一同位素质量: 310.15603906
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(CC1)CNC(=O)C2)Cl)C
• InChI: InChI=1S/C15H23ClN4O/c1-3-12-11(14(16)19(2)18-12)9-20-6-4-15(5-7-20)8-13(21)17-10-15/h3-10H2,1-2H3,(H,17,21)
• InChIKey: YRGASSJUZVRPOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.398466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5295763
• LogD (pH = 7.4): 0.19191875
• Log P: 0.7097626
• 摩尔折射率: 95.1928 cm^3
• 极化性: 32.280376 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3